precursor

Showing entry for Nerol

Identification

PhytoHub ID
PHUB000070
Name
Nerol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
(2Z)-3,7-dimethylocta-2,6-dien-1-ol
InChI Key
GLZPCOQZEFWAFX-YFHOEESVSA-N
InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
SMILES
CC(C)=CCC\C(C)=C/CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.37e+00 g/l
LogS (ALOGPS)
-2.05
LogP (ALOGPS)
2.89
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
20.23
Refractivity
51.1821
Polarizability
19.273539837836147
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.2170474067293595
pKa (strongest acidic)
16.330024218725743
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["3,7-dimethylocta-2,6-dien-1-ol", "Acyclic monoterpenoids", "Linear monoterpenes"]
Substituent Names
["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU QP-1000positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU QP-1000positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSGC-EI-QCollected by Yilin Wang May 2020 for CannabisDB, instrument= Agilent 7890B GC, Agilent 5977A MSDPositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)=CCC/C(C)=C\CO[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6M)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6M)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6M)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (SHIMADZU QP-1000)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI M-80B)Not AvailablePositiveVView Spectrum
LC-MS/MSn/aadduct_type [M-H-H2O]- original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan LTQnegative10VView Spectrum
LC-MS/MSLC-ESI-QFTThermo Fisher Scientific Q-Exactive HFNegative35VView Spectrum
LC-MS/MSLC-ESI-QFTThermo Fisher Scientific Q-Exactive HFPositive35VView Spectrum
LC-MS/MSLC-ESI-QFTThermo Fisher Scientific Q-Exactive HFPositive45VView Spectrum
LC-MS/MSLC-ESI-QFTThermo Fisher Scientific Q-Exactive HFPositive65VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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